USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 40:sc= -0.561 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= 0.0662 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.77 K(o=-6.4,f=-10) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.14 X(o=-6.4,f=-6.3!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= -0.0427 (180deg=-0.308) USER MOD Single : A 16 ASN : amide:sc=-0.000334 X(o=-0.00033,f=-0.24) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc=-0.00869 USER MOD Single : A 24 GLN : amide:sc= -1.04 K(o=-1,f=-5!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.198 K(o=-0.2,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -6.185 -10.431 1.789 1.00 0.00 N ATOM 103 CA LYS A 11 -6.796 -9.169 1.391 1.00 0.00 C ATOM 104 C LYS A 11 -6.415 -8.808 -0.041 1.00 0.00 C ATOM 105 O LYS A 11 -5.299 -9.061 -0.495 1.00 0.00 O ATOM 106 CB LYS A 11 -6.366 -8.049 2.341 1.00 0.00 C ATOM 107 CG LYS A 11 -7.196 -7.978 3.612 1.00 0.00 C ATOM 108 CD LYS A 11 -6.697 -8.959 4.659 1.00 0.00 C ATOM 109 CE LYS A 11 -7.207 -8.602 6.046 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.320 -7.619 6.728 1.00 0.00 N ATOM 0 HA LYS A 11 -7.878 -9.286 1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.319 -8.192 2.608 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.434 -7.095 1.819 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.161 -6.966 4.015 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.239 -8.192 3.379 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.022 -9.966 4.399 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.607 -8.966 4.662 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.213 -8.190 5.968 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.279 -9.506 6.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.702 -7.402 7.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.366 -8.022 6.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.271 -6.746 6.165 1.00 0.00 H new ATOM 124 N PRO A 12 -7.363 -8.202 -0.772 1.00 0.00 N ATOM 125 CA PRO A 12 -7.148 -7.792 -2.163 1.00 0.00 C ATOM 126 C PRO A 12 -6.173 -6.625 -2.280 1.00 0.00 C ATOM 127 O PRO A 12 -5.744 -6.269 -3.378 1.00 0.00 O ATOM 128 CB PRO A 12 -8.545 -7.370 -2.627 1.00 0.00 C ATOM 129 CG PRO A 12 -9.257 -6.977 -1.379 1.00 0.00 C ATOM 130 CD PRO A 12 -8.716 -7.869 -0.296 1.00 0.00 C ATOM 0 HA PRO A 12 -6.708 -8.591 -2.760 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.494 -6.540 -3.332 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.057 -8.188 -3.134 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.082 -5.927 -1.144 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.334 -7.104 -1.488 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.689 -7.360 0.668 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.328 -8.762 -0.168 1.00 0.00 H new ATOM 138 N TYR A 13 -5.826 -6.034 -1.142 1.00 0.00 N ATOM 139 CA TYR A 13 -4.903 -4.906 -1.117 1.00 0.00 C ATOM 140 C TYR A 13 -3.604 -5.280 -0.410 1.00 0.00 C ATOM 141 O TYR A 13 -3.619 -5.809 0.702 1.00 0.00 O ATOM 142 CB TYR A 13 -5.548 -3.706 -0.421 1.00 0.00 C ATOM 143 CG TYR A 13 -6.669 -3.076 -1.217 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.981 -3.507 -1.069 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.415 -2.047 -2.116 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.007 -2.934 -1.794 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.435 -1.467 -2.844 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.730 -1.914 -2.681 1.00 0.00 C ATOM 149 OH TYR A 13 -9.750 -1.340 -3.404 1.00 0.00 O ATOM 0 H TYR A 13 -6.170 -6.318 -0.225 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.671 -4.638 -2.148 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.935 -4.023 0.548 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.783 -2.954 -0.228 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.203 -4.304 -0.375 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.402 -1.695 -2.247 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.021 -3.282 -1.667 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.220 -0.667 -3.538 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.386 -0.637 -3.981 1.00 0.00 H new ATOM 159 N LYS A 14 -2.481 -5.002 -1.063 1.00 0.00 N ATOM 160 CA LYS A 14 -1.172 -5.307 -0.498 1.00 0.00 C ATOM 161 C LYS A 14 -0.145 -4.254 -0.904 1.00 0.00 C ATOM 162 O LYS A 14 -0.183 -3.734 -2.020 1.00 0.00 O ATOM 163 CB LYS A 14 -0.706 -6.691 -0.955 1.00 0.00 C ATOM 164 CG LYS A 14 0.599 -7.135 -0.316 1.00 0.00 C ATOM 165 CD LYS A 14 0.725 -8.649 -0.300 1.00 0.00 C ATOM 166 CE LYS A 14 2.180 -9.088 -0.358 1.00 0.00 C ATOM 167 NZ LYS A 14 2.796 -8.794 -1.681 1.00 0.00 N ATOM 0 H LYS A 14 -2.451 -4.566 -1.985 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.263 -5.301 0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.481 -7.421 -0.723 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.587 -6.686 -2.038 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.438 -6.705 -0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.654 -6.754 0.704 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.260 -9.044 0.603 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.183 -9.069 -1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.744 -8.581 0.426 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.245 -10.157 -0.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.621 -9.411 -1.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.100 -8.966 -2.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.098 -7.799 -1.710 1.00 0.00 H new ATOM 181 N CYS A 15 0.771 -3.944 0.007 1.00 0.00 N ATOM 182 CA CYS A 15 1.808 -2.954 -0.256 1.00 0.00 C ATOM 183 C CYS A 15 2.940 -3.559 -1.082 1.00 0.00 C ATOM 184 O CYS A 15 3.586 -4.517 -0.660 1.00 0.00 O ATOM 185 CB CYS A 15 2.360 -2.401 1.059 1.00 0.00 C ATOM 186 SG CYS A 15 3.531 -1.021 0.852 1.00 0.00 S ATOM 0 H CYS A 15 0.816 -4.365 0.935 1.00 0.00 H new ATOM 0 HA CYS A 15 1.362 -2.139 -0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.527 -2.067 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.856 -3.207 1.600 1.00 0.00 H new ATOM 0 HG CYS A 15 3.112 -0.235 -0.095 1.00 0.00 H new ATOM 191 N ASN A 16 3.174 -2.991 -2.261 1.00 0.00 N ATOM 192 CA ASN A 16 4.227 -3.474 -3.146 1.00 0.00 C ATOM 193 C ASN A 16 5.572 -2.852 -2.781 1.00 0.00 C ATOM 194 O ASN A 16 6.394 -2.572 -3.653 1.00 0.00 O ATOM 195 CB ASN A 16 3.884 -3.156 -4.603 1.00 0.00 C ATOM 196 CG ASN A 16 4.482 -4.159 -5.570 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.321 -5.369 -5.405 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.175 -3.660 -6.587 1.00 0.00 N ATOM 0 H ASN A 16 2.649 -2.196 -2.625 1.00 0.00 H new ATOM 0 HA ASN A 16 4.301 -4.555 -3.025 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.801 -3.141 -4.723 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.246 -2.158 -4.849 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.600 -4.286 -7.271 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.283 -2.650 -6.684 1.00 0.00 H new ATOM 205 N GLU A 17 5.788 -2.640 -1.487 1.00 0.00 N ATOM 206 CA GLU A 17 7.033 -2.051 -1.007 1.00 0.00 C ATOM 207 C GLU A 17 7.646 -2.903 0.101 1.00 0.00 C ATOM 208 O GLU A 17 8.842 -3.193 0.087 1.00 0.00 O ATOM 209 CB GLU A 17 6.787 -0.630 -0.496 1.00 0.00 C ATOM 210 CG GLU A 17 6.078 0.264 -1.500 1.00 0.00 C ATOM 211 CD GLU A 17 7.043 1.004 -2.405 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.050 1.535 -1.891 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.792 1.054 -3.627 1.00 0.00 O ATOM 0 H GLU A 17 5.118 -2.867 -0.752 1.00 0.00 H new ATOM 0 HA GLU A 17 7.733 -2.013 -1.842 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.193 -0.679 0.417 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.743 -0.178 -0.231 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.406 -0.341 -2.109 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.461 0.986 -0.966 1.00 0.00 H new ATOM 220 N CYS A 18 6.817 -3.300 1.061 1.00 0.00 N ATOM 221 CA CYS A 18 7.276 -4.117 2.178 1.00 0.00 C ATOM 222 C CYS A 18 6.558 -5.463 2.198 1.00 0.00 C ATOM 223 O CYS A 18 7.174 -6.504 2.422 1.00 0.00 O ATOM 224 CB CYS A 18 7.046 -3.384 3.501 1.00 0.00 C ATOM 225 SG CYS A 18 5.316 -2.892 3.788 1.00 0.00 S ATOM 0 H CYS A 18 5.824 -3.069 1.088 1.00 0.00 H new ATOM 0 HA CYS A 18 8.344 -4.296 2.050 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.371 -4.025 4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.674 -2.494 3.525 1.00 0.00 H new ATOM 0 HG CYS A 18 4.838 -2.341 2.712 1.00 0.00 H new ATOM 230 N GLY A 19 5.249 -5.433 1.962 1.00 0.00 N ATOM 231 CA GLY A 19 4.469 -6.656 1.957 1.00 0.00 C ATOM 232 C GLY A 19 3.410 -6.673 3.043 1.00 0.00 C ATOM 233 O GLY A 19 3.291 -7.644 3.790 1.00 0.00 O ATOM 0 H GLY A 19 4.716 -4.584 1.774 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.990 -6.774 0.985 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.135 -7.509 2.090 1.00 0.00 H new ATOM 237 N LYS A 20 2.640 -5.594 3.132 1.00 0.00 N ATOM 238 CA LYS A 20 1.586 -5.487 4.134 1.00 0.00 C ATOM 239 C LYS A 20 0.239 -5.200 3.478 1.00 0.00 C ATOM 240 O LYS A 20 0.132 -4.333 2.611 1.00 0.00 O ATOM 241 CB LYS A 20 1.921 -4.383 5.140 1.00 0.00 C ATOM 242 CG LYS A 20 1.310 -4.605 6.513 1.00 0.00 C ATOM 243 CD LYS A 20 1.549 -3.417 7.428 1.00 0.00 C ATOM 244 CE LYS A 20 1.515 -3.826 8.893 1.00 0.00 C ATOM 245 NZ LYS A 20 2.336 -2.918 9.741 1.00 0.00 N ATOM 0 H LYS A 20 2.726 -4.781 2.522 1.00 0.00 H new ATOM 0 HA LYS A 20 1.519 -6.440 4.658 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.004 -4.311 5.241 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.574 -3.427 4.747 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.239 -4.778 6.412 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.737 -5.502 6.961 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.515 -2.967 7.197 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.791 -2.656 7.244 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.484 -3.821 9.248 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.882 -4.847 8.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.287 -3.230 10.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.325 -2.942 9.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.970 -1.947 9.665 1.00 0.00 H new ATOM 259 N VAL A 21 -0.787 -5.932 3.900 1.00 0.00 N ATOM 260 CA VAL A 21 -2.128 -5.754 3.355 1.00 0.00 C ATOM 261 C VAL A 21 -3.016 -4.982 4.324 1.00 0.00 C ATOM 262 O VAL A 21 -2.813 -5.024 5.537 1.00 0.00 O ATOM 263 CB VAL A 21 -2.789 -7.109 3.038 1.00 0.00 C ATOM 264 CG1 VAL A 21 -1.954 -7.888 2.033 1.00 0.00 C ATOM 265 CG2 VAL A 21 -2.992 -7.914 4.312 1.00 0.00 C ATOM 0 H VAL A 21 -0.715 -6.654 4.617 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.022 -5.185 2.431 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.767 -6.921 2.595 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.436 -8.842 1.821 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.865 -7.314 1.111 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.961 -8.067 2.446 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.460 -8.868 4.069 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.027 -8.094 4.787 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.634 -7.358 4.995 1.00 0.00 H new ATOM 275 N PHE A 22 -4.004 -4.278 3.780 1.00 0.00 N ATOM 276 CA PHE A 22 -4.924 -3.496 4.596 1.00 0.00 C ATOM 277 C PHE A 22 -6.370 -3.748 4.178 1.00 0.00 C ATOM 278 O PHE A 22 -6.634 -4.458 3.208 1.00 0.00 O ATOM 279 CB PHE A 22 -4.601 -2.005 4.480 1.00 0.00 C ATOM 280 CG PHE A 22 -3.183 -1.669 4.845 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.131 -2.082 4.043 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.902 -0.940 5.989 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.825 -1.775 4.377 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.598 -0.629 6.328 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.559 -1.047 5.520 1.00 0.00 C ATOM 0 H PHE A 22 -4.187 -4.234 2.778 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.804 -3.807 5.634 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.792 -1.678 3.458 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.277 -1.444 5.125 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.334 -2.650 3.147 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.711 -0.611 6.624 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.014 -2.104 3.745 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.392 -0.060 7.223 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.460 -0.805 5.782 1.00 0.00 H new ATOM 295 N THR A 23 -7.305 -3.160 4.919 1.00 0.00 N ATOM 296 CA THR A 23 -8.724 -3.321 4.628 1.00 0.00 C ATOM 297 C THR A 23 -9.207 -2.264 3.642 1.00 0.00 C ATOM 298 O THR A 23 -9.860 -2.581 2.649 1.00 0.00 O ATOM 299 CB THR A 23 -9.573 -3.238 5.910 1.00 0.00 C ATOM 300 OG1 THR A 23 -9.259 -2.040 6.629 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.331 -4.447 6.800 1.00 0.00 C ATOM 0 H THR A 23 -7.104 -2.568 5.725 1.00 0.00 H new ATOM 0 HA THR A 23 -8.845 -4.309 4.184 1.00 0.00 H new ATOM 0 HB THR A 23 -10.624 -3.224 5.622 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.804 -1.994 7.442 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.942 -4.365 7.699 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.599 -5.355 6.261 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.278 -4.488 7.079 1.00 0.00 H new ATOM 309 N GLN A 24 -8.880 -1.006 3.923 1.00 0.00 N ATOM 310 CA GLN A 24 -9.281 0.098 3.060 1.00 0.00 C ATOM 311 C GLN A 24 -8.104 0.592 2.225 1.00 0.00 C ATOM 312 O GLN A 24 -6.978 0.679 2.714 1.00 0.00 O ATOM 313 CB GLN A 24 -9.847 1.247 3.896 1.00 0.00 C ATOM 314 CG GLN A 24 -11.297 1.046 4.304 1.00 0.00 C ATOM 315 CD GLN A 24 -12.259 1.215 3.143 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.060 0.645 2.070 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.309 2.000 3.353 1.00 0.00 N ATOM 0 H GLN A 24 -8.339 -0.727 4.741 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.055 -0.265 2.384 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.239 1.366 4.793 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.763 2.174 3.328 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.416 0.049 4.728 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.552 1.758 5.089 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.434 2.453 4.258 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.990 2.150 2.609 1.00 0.00 H new ATOM 326 N ASN A 25 -8.373 0.914 0.964 1.00 0.00 N ATOM 327 CA ASN A 25 -7.335 1.398 0.061 1.00 0.00 C ATOM 328 C ASN A 25 -6.604 2.594 0.664 1.00 0.00 C ATOM 329 O ASN A 25 -5.375 2.653 0.654 1.00 0.00 O ATOM 330 CB ASN A 25 -7.944 1.786 -1.288 1.00 0.00 C ATOM 331 CG ASN A 25 -7.044 2.712 -2.084 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.309 3.909 -2.195 1.00 0.00 O ATOM 333 ND2 ASN A 25 -5.973 2.160 -2.642 1.00 0.00 N ATOM 0 H ASN A 25 -9.300 0.849 0.544 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.616 0.593 -0.090 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.138 0.884 -1.869 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.906 2.272 -1.123 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.330 2.733 -3.189 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.793 1.163 -2.524 1.00 0.00 H new ATOM 340 N SER A 26 -7.370 3.545 1.190 1.00 0.00 N ATOM 341 CA SER A 26 -6.796 4.741 1.795 1.00 0.00 C ATOM 342 C SER A 26 -5.698 4.375 2.788 1.00 0.00 C ATOM 343 O SER A 26 -4.567 4.850 2.684 1.00 0.00 O ATOM 344 CB SER A 26 -7.884 5.555 2.498 1.00 0.00 C ATOM 345 OG SER A 26 -7.337 6.699 3.131 1.00 0.00 O ATOM 0 H SER A 26 -8.389 3.510 1.209 1.00 0.00 H new ATOM 0 HA SER A 26 -6.357 5.344 1.001 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.638 5.862 1.773 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.388 4.932 3.237 1.00 0.00 H new ATOM 0 HG SER A 26 -8.053 7.203 3.572 1.00 0.00 H new ATOM 351 N HIS A 27 -6.040 3.525 3.751 1.00 0.00 N ATOM 352 CA HIS A 27 -5.083 3.093 4.764 1.00 0.00 C ATOM 353 C HIS A 27 -3.807 2.565 4.116 1.00 0.00 C ATOM 354 O HIS A 27 -2.699 2.901 4.538 1.00 0.00 O ATOM 355 CB HIS A 27 -5.702 2.013 5.653 1.00 0.00 C ATOM 356 CG HIS A 27 -6.861 2.499 6.467 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.849 1.664 6.944 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.186 3.743 6.889 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.732 2.373 7.623 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.353 3.638 7.606 1.00 0.00 N ATOM 0 H HIS A 27 -6.972 3.122 3.851 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.827 3.956 5.378 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.031 1.183 5.027 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.936 1.623 6.323 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.631 4.650 6.698 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.614 1.984 8.110 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.846 4.411 8.052 1.00 0.00 H new ATOM 368 N LEU A 28 -3.969 1.736 3.090 1.00 0.00 N ATOM 369 CA LEU A 28 -2.830 1.161 2.384 1.00 0.00 C ATOM 370 C LEU A 28 -2.004 2.249 1.705 1.00 0.00 C ATOM 371 O LEU A 28 -0.775 2.242 1.771 1.00 0.00 O ATOM 372 CB LEU A 28 -3.309 0.145 1.345 1.00 0.00 C ATOM 373 CG LEU A 28 -2.253 -0.354 0.358 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.155 -1.111 1.088 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.892 -1.232 -0.708 1.00 0.00 C ATOM 0 H LEU A 28 -4.878 1.447 2.729 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.199 0.655 3.115 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.721 -0.716 1.871 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.125 0.593 0.778 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.805 0.510 -0.133 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.413 -1.458 0.369 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.678 -0.451 1.812 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.586 -1.967 1.607 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.126 -1.578 -1.402 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.368 -2.091 -0.235 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.641 -0.657 -1.252 1.00 0.00 H new ATOM 387 N VAL A 29 -2.688 3.184 1.053 1.00 0.00 N ATOM 388 CA VAL A 29 -2.018 4.281 0.365 1.00 0.00 C ATOM 389 C VAL A 29 -1.193 5.117 1.336 1.00 0.00 C ATOM 390 O VAL A 29 0.009 5.301 1.147 1.00 0.00 O ATOM 391 CB VAL A 29 -3.030 5.195 -0.351 1.00 0.00 C ATOM 392 CG1 VAL A 29 -2.319 6.369 -1.007 1.00 0.00 C ATOM 393 CG2 VAL A 29 -3.829 4.405 -1.377 1.00 0.00 C ATOM 0 H VAL A 29 -3.706 3.204 0.987 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.356 3.833 -0.376 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.724 5.590 0.391 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.050 7.003 -1.508 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.796 6.949 -0.246 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.601 5.997 -1.738 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -4.539 5.067 -1.873 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.151 3.980 -2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.370 3.602 -0.877 1.00 0.00 H new ATOM 403 N ARG A 30 -1.848 5.622 2.377 1.00 0.00 N ATOM 404 CA ARG A 30 -1.175 6.440 3.379 1.00 0.00 C ATOM 405 C ARG A 30 0.041 5.713 3.947 1.00 0.00 C ATOM 406 O ARG A 30 1.048 6.336 4.285 1.00 0.00 O ATOM 407 CB ARG A 30 -2.142 6.799 4.508 1.00 0.00 C ATOM 408 CG ARG A 30 -2.387 5.661 5.485 1.00 0.00 C ATOM 409 CD ARG A 30 -2.894 6.175 6.824 1.00 0.00 C ATOM 410 NE ARG A 30 -2.812 5.157 7.868 1.00 0.00 N ATOM 411 CZ ARG A 30 -2.795 5.436 9.166 1.00 0.00 C ATOM 412 NH1 ARG A 30 -2.855 6.695 9.578 1.00 0.00 N ATOM 413 NH2 ARG A 30 -2.719 4.454 10.056 1.00 0.00 N ATOM 0 H ARG A 30 -2.843 5.479 2.548 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.836 7.356 2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.748 7.656 5.054 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.094 7.107 4.075 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.113 4.967 5.062 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.463 5.103 5.635 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.312 7.047 7.122 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.928 6.503 6.718 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.765 4.178 7.585 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.914 7.452 8.897 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.842 6.906 10.576 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.674 3.484 9.743 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.706 4.669 11.053 1.00 0.00 H new ATOM 427 N HIS A 31 -0.061 4.392 4.051 1.00 0.00 N ATOM 428 CA HIS A 31 1.029 3.580 4.579 1.00 0.00 C ATOM 429 C HIS A 31 2.241 3.630 3.653 1.00 0.00 C ATOM 430 O HIS A 31 3.374 3.793 4.106 1.00 0.00 O ATOM 431 CB HIS A 31 0.573 2.132 4.762 1.00 0.00 C ATOM 432 CG HIS A 31 1.694 1.141 4.717 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.355 0.699 5.844 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.271 0.503 3.671 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.289 -0.166 5.494 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.259 -0.303 4.180 1.00 0.00 N ATOM 0 H HIS A 31 -0.888 3.861 3.777 1.00 0.00 H new ATOM 0 HA HIS A 31 1.316 3.988 5.548 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.056 2.040 5.717 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.150 1.886 3.984 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.004 0.609 2.630 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.963 -0.675 6.167 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.870 -0.909 3.633 1.00 0.00 H new ATOM 444 N ARG A 32 1.994 3.489 2.355 1.00 0.00 N ATOM 445 CA ARG A 32 3.065 3.517 1.366 1.00 0.00 C ATOM 446 C ARG A 32 3.980 4.718 1.588 1.00 0.00 C ATOM 447 O ARG A 32 5.114 4.744 1.112 1.00 0.00 O ATOM 448 CB ARG A 32 2.482 3.561 -0.048 1.00 0.00 C ATOM 449 CG ARG A 32 1.484 2.449 -0.330 1.00 0.00 C ATOM 450 CD ARG A 32 1.352 2.185 -1.822 1.00 0.00 C ATOM 451 NE ARG A 32 1.120 3.414 -2.576 1.00 0.00 N ATOM 452 CZ ARG A 32 0.712 3.434 -3.840 1.00 0.00 C ATOM 453 NH1 ARG A 32 0.491 2.298 -4.487 1.00 0.00 N ATOM 454 NH2 ARG A 32 0.522 4.592 -4.460 1.00 0.00 N ATOM 0 H ARG A 32 1.062 3.354 1.964 1.00 0.00 H new ATOM 0 HA ARG A 32 3.654 2.607 1.481 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.994 4.523 -0.201 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.296 3.499 -0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.801 1.537 0.175 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.511 2.719 0.080 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.258 1.702 -2.186 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.529 1.492 -1.996 1.00 0.00 H new ATOM 0 HE ARG A 32 1.280 4.305 -2.107 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.634 1.406 -4.014 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.178 2.316 -5.458 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.689 5.469 -3.966 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.209 4.605 -5.431 1.00 0.00 H new ATOM 468 N GLY A 33 3.477 5.711 2.315 1.00 0.00 N ATOM 469 CA GLY A 33 4.261 6.902 2.587 1.00 0.00 C ATOM 470 C GLY A 33 5.575 6.586 3.274 1.00 0.00 C ATOM 471 O GLY A 33 6.610 7.166 2.944 1.00 0.00 O ATOM 0 H GLY A 33 2.541 5.712 2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.460 7.424 1.651 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.681 7.580 3.213 1.00 0.00 H new ATOM 475 N ILE A 34 5.533 5.667 4.233 1.00 0.00 N ATOM 476 CA ILE A 34 6.729 5.277 4.968 1.00 0.00 C ATOM 477 C ILE A 34 7.893 5.002 4.021 1.00 0.00 C ATOM 478 O ILE A 34 9.057 5.166 4.386 1.00 0.00 O ATOM 479 CB ILE A 34 6.477 4.025 5.829 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.345 2.786 4.941 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.229 4.209 6.680 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.266 1.491 5.718 1.00 0.00 C ATOM 0 H ILE A 34 4.684 5.179 4.519 1.00 0.00 H new ATOM 0 HA ILE A 34 6.984 6.112 5.620 1.00 0.00 H new ATOM 0 HB ILE A 34 7.329 3.883 6.494 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.452 2.885 4.324 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.198 2.742 4.263 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.065 3.316 7.283 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.359 5.070 7.336 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.368 4.373 6.032 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.174 0.655 5.024 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.170 1.369 6.315 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.397 1.514 6.376 1.00 0.00 H new ATOM 494 N HIS A 35 7.569 4.586 2.801 1.00 0.00 N ATOM 495 CA HIS A 35 8.587 4.291 1.798 1.00 0.00 C ATOM 496 C HIS A 35 8.886 5.523 0.949 1.00 0.00 C ATOM 497 O HIS A 35 10.037 5.945 0.831 1.00 0.00 O ATOM 498 CB HIS A 35 8.133 3.138 0.903 1.00 0.00 C ATOM 499 CG HIS A 35 7.595 1.965 1.664 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.368 1.200 2.511 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.353 1.429 1.702 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.625 0.242 3.037 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.398 0.360 2.562 1.00 0.00 N ATOM 0 H HIS A 35 6.610 4.445 2.483 1.00 0.00 H new ATOM 0 HA HIS A 35 9.500 3.999 2.318 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.365 3.500 0.219 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.974 2.810 0.293 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.488 1.777 1.157 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.963 -0.509 3.736 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.611 -0.245 2.796 1.00 0.00 H new